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Neodymium molybdenum oxide, NdMo7.7O14, crystallizes in the orthorhombic space group Aba2. Its crystal structure derives from the NdMo8O14 type which contains bicapped octahedral Mo8 clusters. Because of the non-stoichiometry on the capping Mo sites and the absence of satellite reflections, Mo6, Mo7 and Mo8 clusters are expected to co-exist randomly.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536801007103/bt6039sup1.cif
Contains datablocks global, nd

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536801007103/bt6039Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](Nd-O) = 0.008 Å
  • Disorder in solvent or counterion
  • R factor = 0.036
  • wR factor = 0.084
  • Data-to-parameter ratio = 23.4

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


Yellow Alert Alert Level C:
PLAT_302 Alert C Anion/Solvent Disorder ....................... 6.00 Perc. General Notes
ABSTM_02 When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 1.052 Tmax scaled 0.492 Tmin scaled 0.260 REFLT_03 From the CIF: _diffrn_reflns_theta_max 37.77 From the CIF: _reflns_number_total 2556 Count of symmetry unique reflns 1425 Completeness (_total/calc) 179.37% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1131 Fraction of Friedel pairs measured 0.794 Are heavy atom types Z>Si present yes Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF.
0 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
1 Alert Level C = Please check

Computing details top

Data collection: COLLECT (Nonius, 1998); cell refinement: COLLECT; data reduction: DENZO and SCALEPACK (Otwinowski & Minor, 1997); program(s) used to solve structure: see Experimental; program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Bergerhoff, 1996); software used to prepare material for publication: SHELXL97.

(nd) top
Crystal data top
NdMo7.70O14Dx = 7.189 Mg m3
Mr = 1106.98Mo Kα radiation, λ = 0.71070 Å
Orthorhombic, Aba2Cell parameters from 25665 reflections
a = 9.1639 (2) Åθ = 1.0–37.8°
b = 9.9730 (2) ŵ = 14.18 mm1
c = 11.1913 (2) ÅT = 293 K
V = 1022.79 (4) Å3Irregular, black
Z = 40.09 × 0.06 × 0.05 mm
F(000) = 1982
Data collection top
Nonius KappaCCD
diffractometer
2556 independent reflections
Radiation source: fine-focus sealed tube2388 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.046
Detector resolution: 9 pixels mm-1θmax = 37.8°, θmin = 3.5°
φ scans (κ = 0) plus additional ωh = 1515
Absorption correction: multi-scan
(SORTAV; Blessing, 1995)
k = 1716
Tmin = 0.247, Tmax = 0.468l = 1917
11905 measured reflections
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: full w = 1/[σ2(Fo2) + (0.0238P)2 + 32.315P]
where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.036(Δ/σ)max < 0.001
wR(F2) = 0.084Δρmax = 2.83 e Å3
S = 1.11Δρmin = 2.27 e Å3
2556 reflectionsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
109 parametersExtinction coefficient: 0.00120 (8)
1 restraintAbsolute structure: Flack H D (1983), 1137 Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.01 (2)
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Nd0.00000.00000.49956 (7)0.01190 (10)
Mo10.12151 (6)0.07437 (5)0.83767 (5)0.00579 (11)
Mo20.11841 (5)0.16082 (5)0.04131 (5)0.00617 (10)
Mo30.12480 (6)0.08277 (5)0.08093 (5)0.00596 (11)
Mo40.12416 (7)0.66309 (7)0.69340 (6)0.00741 (17)0.849 (4)
O10.2434 (7)0.3313 (5)0.2037 (5)0.0079 (8)
O20.2470 (7)0.0831 (4)0.3329 (5)0.0093 (8)
O30.0159 (6)0.2514 (5)0.3341 (4)0.0072 (8)
O40.2323 (5)0.3457 (5)0.9562 (5)0.0089 (8)
O50.2679 (6)0.0795 (4)0.0765 (6)0.0099 (9)
O60.0079 (6)0.2616 (5)0.0770 (5)0.0141 (10)
O70.00000.00000.7132 (7)0.0080 (11)
O80.00000.00000.2229 (7)0.0121 (13)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Nd0.01147 (19)0.01098 (18)0.01325 (19)0.00076 (17)0.0000.000
Mo10.0050 (2)0.0054 (2)0.0070 (2)0.00057 (14)0.00061 (18)0.00014 (15)
Mo20.00544 (19)0.00490 (19)0.0082 (2)0.00057 (14)0.00118 (19)0.00079 (18)
Mo30.0050 (2)0.00648 (19)0.0063 (2)0.00118 (14)0.00021 (17)0.00047 (18)
Mo40.0069 (3)0.0062 (3)0.0091 (3)0.00151 (19)0.0020 (2)0.0021 (2)
O10.0105 (19)0.0040 (16)0.009 (2)0.0000 (18)0.0041 (16)0.0008 (13)
O20.0105 (19)0.0093 (16)0.0082 (19)0.0006 (19)0.0025 (19)0.0004 (16)
O30.005 (2)0.0063 (15)0.0105 (19)0.0018 (13)0.0024 (16)0.0050 (15)
O40.0079 (18)0.0086 (17)0.010 (2)0.0011 (14)0.0016 (19)0.0006 (16)
O50.009 (2)0.0094 (17)0.011 (2)0.0015 (14)0.0042 (19)0.0008 (16)
O60.012 (2)0.015 (2)0.015 (2)0.0080 (17)0.009 (2)0.0075 (19)
O70.005 (2)0.007 (3)0.012 (3)0.002 (2)0.0000.000
O80.011 (3)0.017 (3)0.008 (3)0.000 (3)0.0000.000
Geometric parameters (Å, º) top
Nd—O72.391 (7)Mo3—O82.125 (6)
Nd—O5i2.428 (5)Mo3—Mo1xiii2.7238 (8)
Nd—O5ii2.428 (5)Mo3—Mo4v2.7261 (9)
Nd—O6iii2.531 (6)Mo3—Mo2vii2.7286 (7)
Nd—O6iv2.531 (6)Mo3—Mo4vi2.7562 (8)
Nd—O4v2.671 (5)Mo3—Mo3vii2.8209 (10)
Nd—O4vi2.671 (5)Mo3—Mo4xvii3.6469 (8)
Nd—O2vii3.048 (6)Mo3—Ndxii3.6513 (6)
Nd—O23.048 (6)Mo3—Mo1xii3.6969 (7)
Nd—O83.096 (8)Mo4—O1xviii2.005 (5)
Nd—O3vii3.121 (5)Mo4—O8xviii2.0123 (15)
Nd—O33.121 (5)Mo4—O6xviii2.032 (6)
Nd—Mo2iii3.5817 (5)Mo4—O5xviii2.035 (6)
Nd—Mo2iv3.5817 (5)Mo4—O3xviii2.059 (5)
Nd—Mo3i3.6513 (6)Mo4—O2xviii2.084 (6)
Mo1—O71.931 (5)Mo4—Mo2xviii2.6274 (9)
Mo1—O2i1.980 (5)Mo4—Mo3iii2.7261 (9)
Mo1—O3iv1.989 (5)Mo4—Mo3xviii2.7562 (8)
Mo1—O4viii2.047 (5)Mo4—Mo1xix3.0761 (8)
Mo1—O1iv2.093 (6)Mo4—Mo3xx3.6469 (8)
Mo1—Mo1vii2.6758 (11)Mo4—Mo1xxi3.6942 (8)
Mo1—Mo2ix2.7086 (7)Mo4—Ndxviii3.9598 (9)
Mo1—Mo2x2.7223 (7)O1—Mo4vi2.005 (5)
Mo1—Mo3ix2.7238 (8)O1—Mo3xxi2.021 (6)
Mo1—Mo4xi3.0761 (8)O1—Mo1xv2.093 (5)
Mo1—Mo4viii3.6942 (8)O2—Mo1xii1.980 (5)
Mo1—Mo3i3.6969 (7)O2—Mo2i2.026 (6)
Mo1—Ndi3.9828 (6)O2—Mo4vi2.084 (6)
Mo2—O62.025 (5)O3—Mo1xv1.989 (5)
Mo2—O2xii2.026 (6)O3—Mo2iii2.055 (5)
Mo2—O3v2.055 (5)O3—Mo4vi2.059 (5)
Mo2—O52.067 (6)O4—Mo3xxii2.042 (5)
Mo2—O4xiii2.119 (5)O4—Mo1xxi2.047 (5)
Mo2—Mo4vi2.6274 (9)O4—Mo2ix2.119 (5)
Mo2—Mo1xiii2.7086 (7)O4—Ndxviii2.671 (5)
Mo2—Mo1xiv2.7223 (7)O5—Mo4vi2.035 (6)
Mo2—Mo3vii2.7286 (7)O5—Ndxii2.428 (5)
Mo2—Mo32.7886 (7)O6—Mo4vi2.032 (6)
Mo2—Ndxv3.5817 (5)O6—Mo3vii2.082 (5)
Mo2—Ndxii3.8742 (5)O6—Ndxv2.531 (6)
Mo3—O1viii2.021 (6)O7—Mo1vii1.931 (5)
Mo3—O4xvi2.042 (5)O8—Mo4v2.0123 (15)
Mo3—O6vii2.082 (5)O8—Mo4vi2.0123 (15)
Mo3—O52.083 (5)O8—Mo3vii2.125 (6)
O7—Nd—O5i69.23 (15)Mo1xiv—Mo2—Mo389.15 (2)
O7—Nd—O5ii69.23 (15)Mo3vii—Mo2—Mo361.49 (2)
O5i—Nd—O5ii138.5 (3)O6—Mo2—Ndxv43.50 (16)
O7—Nd—O6iii69.99 (12)O2xii—Mo2—Ndxv129.39 (13)
O5i—Nd—O6iii63.06 (16)O3v—Mo2—Ndxv60.21 (15)
O5ii—Nd—O6iii102.14 (17)O5—Mo2—Ndxv119.33 (14)
O7—Nd—O6iv69.99 (12)O4xiii—Mo2—Ndxv47.87 (13)
O5i—Nd—O6iv102.14 (17)Mo4vi—Mo2—Ndxv82.54 (2)
O5ii—Nd—O6iv63.06 (16)Mo1xiii—Mo2—Ndxv152.23 (3)
O6iii—Nd—O6iv140.0 (2)Mo1xiv—Mo2—Ndxv96.774 (19)
O7—Nd—O4v100.46 (13)Mo3vii—Mo2—Ndxv87.589 (18)
O5i—Nd—O4v125.07 (14)Mo3—Mo2—Ndxv140.03 (2)
O5ii—Nd—O4v63.53 (15)O6—Mo2—Ndxii130.09 (18)
O6iii—Nd—O4v62.86 (17)O2xii—Mo2—Ndxii51.25 (18)
O6iv—Nd—O4v125.48 (17)O3v—Mo2—Ndxii142.83 (14)
O7—Nd—O4vi100.46 (13)O5—Mo2—Ndxii33.29 (17)
O5i—Nd—O4vi63.53 (15)O4xiii—Mo2—Ndxii85.24 (13)
O5ii—Nd—O4vi125.07 (14)Mo4vi—Mo2—Ndxii82.38 (2)
O6iii—Nd—O4vi125.48 (17)Mo1xiii—Mo2—Ndxii72.006 (16)
O6iv—Nd—O4vi62.86 (17)Mo1xiv—Mo2—Ndxii131.04 (2)
O4v—Nd—O4vi159.1 (3)Mo3vii—Mo2—Ndxii124.05 (2)
O7—Nd—O2vii127.73 (12)Mo3—Mo2—Ndxii64.054 (16)
O5i—Nd—O2vii163.0 (2)Ndxv—Mo2—Ndxii130.491 (16)
O5ii—Nd—O2vii58.50 (16)O1viii—Mo3—O4xvi86.2 (2)
O6iii—Nd—O2vii119.07 (16)O1viii—Mo3—O6vii87.6 (2)
O6iv—Nd—O2vii86.15 (16)O4xvi—Mo3—O6vii90.9 (2)
O4v—Nd—O2vii56.88 (13)O1viii—Mo3—O588.3 (2)
O4vi—Nd—O2vii108.92 (16)O4xvi—Mo3—O581.5 (2)
O7—Nd—O2127.73 (12)O6vii—Mo3—O5171.6 (2)
O5i—Nd—O258.50 (16)O1viii—Mo3—O888.7 (2)
O5ii—Nd—O2163.0 (2)O4xvi—Mo3—O8172.69 (18)
O6iii—Nd—O286.15 (16)O6vii—Mo3—O894.12 (18)
O6iv—Nd—O2119.07 (16)O5—Mo3—O893.14 (16)
O4v—Nd—O2108.92 (16)O1viii—Mo3—Mo1xiii134.39 (16)
O4vi—Nd—O256.88 (13)O4xvi—Mo3—Mo1xiii48.31 (15)
O2vii—Nd—O2104.5 (2)O6vii—Mo3—Mo1xiii89.96 (16)
O7—Nd—O8180.000 (1)O5—Mo3—Mo1xiii87.67 (18)
O5i—Nd—O8110.77 (15)O8—Mo3—Mo1xiii136.85 (14)
O5ii—Nd—O8110.77 (15)O1viii—Mo3—Mo4v93.53 (17)
O6iii—Nd—O8110.01 (12)O4xvi—Mo3—Mo4v138.54 (14)
O6iv—Nd—O8110.01 (12)O6vii—Mo3—Mo4v47.71 (18)
O4v—Nd—O879.54 (13)O5—Mo3—Mo4v139.99 (16)
O4vi—Nd—O879.54 (13)O8—Mo3—Mo4v47.03 (2)
O2vii—Nd—O852.27 (11)Mo1xiii—Mo3—Mo4v117.47 (3)
O2—Nd—O852.27 (11)O1viii—Mo3—Mo2vii135.10 (15)
O7—Nd—O3vii126.40 (9)O4xvi—Mo3—Mo2vii94.67 (15)
O5i—Nd—O3vii120.91 (16)O6vii—Mo3—Mo2vii47.49 (15)
O5ii—Nd—O3vii84.67 (16)O5—Mo3—Mo2vii136.36 (16)
O6iii—Nd—O3vii163.56 (16)O8—Mo3—Mo2vii92.64 (10)
O6iv—Nd—O3vii56.43 (14)Mo1xiii—Mo3—Mo2vii59.906 (19)
O4v—Nd—O3vii108.54 (15)Mo4v—Mo3—Mo2vii57.59 (2)
O4vi—Nd—O3vii57.77 (14)O1viii—Mo3—Mo4vi93.90 (14)
O2vii—Nd—O3vii51.95 (14)O4xvi—Mo3—Mo4vi128.63 (14)
O2—Nd—O3vii83.69 (13)O6vii—Mo3—Mo4vi140.45 (18)
O8—Nd—O3vii53.60 (9)O5—Mo3—Mo4vi47.25 (16)
O7—Nd—O3126.40 (9)O8—Mo3—Mo4vi46.50 (2)
O5i—Nd—O384.67 (15)Mo1xiii—Mo3—Mo4vi115.41 (3)
O5ii—Nd—O3120.91 (16)Mo4v—Mo3—Mo4vi92.80 (3)
O6iii—Nd—O356.43 (14)Mo2vii—Mo3—Mo4vi118.75 (2)
O6iv—Nd—O3163.56 (16)O1viii—Mo3—Mo2135.71 (15)
O4v—Nd—O357.77 (14)O4xvi—Mo3—Mo289.00 (14)
O4vi—Nd—O3108.54 (14)O6vii—Mo3—Mo2136.49 (15)
O2vii—Nd—O383.69 (13)O5—Mo3—Mo247.53 (15)
O2—Nd—O351.95 (14)O8—Mo3—Mo290.98 (10)
O8—Nd—O353.60 (9)Mo1xiii—Mo3—Mo258.847 (18)
O3vii—Nd—O3107.21 (18)Mo4v—Mo3—Mo2117.71 (3)
O7—Nd—Mo2iii97.338 (16)Mo2vii—Mo3—Mo289.16 (2)
O5i—Nd—Mo2iii90.13 (11)Mo4vi—Mo3—Mo256.57 (2)
O5ii—Nd—Mo2iii95.06 (11)O1viii—Mo3—Mo3vii137.14 (16)
O6iii—Nd—Mo2iii33.42 (12)O4xvi—Mo3—Mo3vii136.41 (15)
O6iv—Nd—Mo2iii157.23 (12)O6vii—Mo3—Mo3vii94.82 (17)
O4v—Nd—Mo2iii36.03 (10)O5—Mo3—Mo3vii93.19 (14)
O4vi—Nd—Mo2iii139.67 (11)O8—Mo3—Mo3vii48.40 (14)
O2vii—Nd—Mo2iii87.34 (9)Mo1xiii—Mo3—Mo3vii88.454 (15)
O2—Nd—Mo2iii83.69 (9)Mo4v—Mo3—Mo3vii59.56 (2)
O8—Nd—Mo2iii82.662 (16)Mo2vii—Mo3—Mo3vii60.30 (2)
O3vii—Nd—Mo2iii131.99 (9)Mo4vi—Mo3—Mo3vii58.51 (2)
O3—Nd—Mo2iii34.86 (10)Mo2—Mo3—Mo3vii58.207 (17)
O7—Nd—Mo2iv97.338 (16)O1viii—Mo3—Mo4xvii24.95 (14)
O5i—Nd—Mo2iv95.06 (11)O4xvi—Mo3—Mo4xvii65.71 (15)
O5ii—Nd—Mo2iv90.13 (11)O6vii—Mo3—Mo4xvii74.72 (16)
O6iii—Nd—Mo2iv157.23 (13)O5—Mo3—Mo4xvii98.69 (14)
O6iv—Nd—Mo2iv33.42 (12)O8—Mo3—Mo4xvii110.58 (14)
O4v—Nd—Mo2iv139.67 (11)Mo1xiii—Mo3—Mo4xvii111.92 (2)
O4vi—Nd—Mo2iv36.03 (10)Mo4v—Mo3—Mo4xvii99.46 (2)
O2vii—Nd—Mo2iv83.69 (9)Mo2vii—Mo3—Mo4xvii119.34 (2)
O2—Nd—Mo2iv87.34 (9)Mo4vi—Mo3—Mo4xvii117.52 (2)
O8—Nd—Mo2iv82.662 (16)Mo2—Mo3—Mo4xvii142.00 (2)
O3vii—Nd—Mo2iv34.86 (10)Mo3vii—Mo3—Mo4xvii156.66 (2)
O3—Nd—Mo2iv131.99 (9)O1viii—Mo3—Ndxii72.70 (17)
Mo2iii—Nd—Mo2iv165.32 (3)O4xvi—Mo3—Ndxii45.96 (14)
O7—Nd—Mo3i75.558 (14)O6vii—Mo3—Ndxii132.31 (18)
O5i—Nd—Mo3i32.90 (11)O5—Mo3—Ndxii39.27 (15)
O5ii—Nd—Mo3i131.51 (13)O8—Mo3—Ndxii127.27 (6)
O6iii—Nd—Mo3i95.75 (13)Mo1xiii—Mo3—Ndxii75.77 (2)
O6iv—Nd—Mo3i74.29 (14)Mo4v—Mo3—Ndxii165.85 (3)
O4v—Nd—Mo3i157.82 (10)Mo2vii—Mo3—Ndxii135.12 (2)
O4vi—Nd—Mo3i33.34 (12)Mo4vi—Mo3—Ndxii85.112 (19)
O2vii—Nd—Mo3i142.23 (10)Mo2—Mo3—Ndxii72.573 (16)
O2—Nd—Mo3i60.97 (11)Mo3vii—Mo3—Ndxii129.14 (2)
O8—Nd—Mo3i104.442 (14)Mo4xvii—Mo3—Ndxii69.464 (16)
O3vii—Nd—Mo3i90.59 (10)O1viii—Mo3—Mo1xii26.49 (13)
O3—Nd—Mo3i106.60 (9)O4xvi—Mo3—Mo1xii97.81 (15)
Mo2iii—Nd—Mo3i122.047 (11)O6vii—Mo3—Mo1xii111.08 (15)
Mo2iv—Nd—Mo3i62.166 (11)O5—Mo3—Mo1xii66.75 (16)
O7—Mo1—O2i91.54 (18)O8—Mo3—Mo1xii75.43 (13)
O7—Mo1—O3iv92.32 (15)Mo1xiii—Mo3—Mo1xii141.54 (2)
O2i—Mo1—O3iv171.2 (2)Mo4v—Mo3—Mo1xii100.03 (2)
O7—Mo1—O4viii173.9 (2)Mo2vii—Mo3—Mo1xii155.48 (2)
O2i—Mo1—O4viii85.9 (2)Mo4vi—Mo3—Mo1xii68.053 (19)
O3iv—Mo1—O4viii89.5 (2)Mo2—Mo3—Mo1xii112.01 (2)
O7—Mo1—O1iv87.9 (2)Mo3vii—Mo3—Mo1xii119.779 (15)
O2i—Mo1—O1iv90.7 (2)Mo4xvii—Mo3—Mo1xii49.521 (15)
O3iv—Mo1—O1iv81.5 (2)Ndxii—Mo3—Mo1xii66.207 (16)
O4viii—Mo1—O1iv86.6 (2)O1xviii—Mo4—O8xviii167.1 (3)
O7—Mo1—Mo1vii46.16 (15)O1xviii—Mo4—O6xviii87.5 (2)
O2i—Mo1—Mo1vii93.83 (17)O8xviii—Mo4—O6xviii99.2 (2)
O3iv—Mo1—Mo1vii94.55 (15)O1xviii—Mo4—O5xviii91.6 (2)
O4viii—Mo1—Mo1vii139.51 (16)O8xviii—Mo4—O5xviii98.06 (19)
O1iv—Mo1—Mo1vii133.90 (16)O6xviii—Mo4—O5xviii99.9 (2)
O7—Mo1—Mo2ix91.26 (11)O1xviii—Mo4—O3xviii82.0 (2)
O2i—Mo1—Mo2ix48.17 (17)O8xviii—Mo4—O3xviii87.0 (2)
O3iv—Mo1—Mo2ix139.58 (15)O6xviii—Mo4—O3xviii89.8 (2)
O4viii—Mo1—Mo2ix91.14 (14)O5xviii—Mo4—O3xviii168.2 (2)
O1iv—Mo1—Mo2ix138.85 (15)O1xviii—Mo4—O2xviii89.0 (2)
Mo1vii—Mo1—Mo2ix60.74 (2)O8xviii—Mo4—O2xviii82.7 (2)
O7—Mo1—Mo2x90.85 (11)O6xviii—Mo4—O2xviii171.0 (2)
O2i—Mo1—Mo2x139.11 (17)O5xviii—Mo4—O2xviii88.6 (2)
O3iv—Mo1—Mo2x48.73 (15)O3xviii—Mo4—O2xviii81.4 (2)
O4viii—Mo1—Mo2x94.74 (15)O1xviii—Mo4—Mo2xviii94.35 (16)
O1iv—Mo1—Mo2x130.17 (15)O8xviii—Mo4—Mo2xviii98.4 (2)
Mo1vii—Mo1—Mo2x60.23 (2)O6xviii—Mo4—Mo2xviii49.53 (15)
Mo2ix—Mo1—Mo2x90.98 (3)O5xviii—Mo4—Mo2xviii50.70 (16)
O7—Mo1—Mo3ix137.65 (15)O3xviii—Mo4—Mo2xviii139.34 (15)
O2i—Mo1—Mo3ix92.55 (18)O2xviii—Mo4—Mo2xviii139.17 (17)
O3iv—Mo1—Mo3ix89.92 (15)O1xviii—Mo4—Mo3iii136.76 (16)
O4viii—Mo1—Mo3ix48.16 (16)O8xviii—Mo4—Mo3iii50.58 (16)
O1iv—Mo1—Mo3ix134.12 (16)O6xviii—Mo4—Mo3iii49.28 (15)
Mo1vii—Mo1—Mo3ix91.505 (16)O5xviii—Mo4—Mo3iii97.14 (15)
Mo2ix—Mo1—Mo3ix61.771 (19)O3xviii—Mo4—Mo3iii94.34 (14)
Mo2x—Mo1—Mo3ix60.13 (2)O2xviii—Mo4—Mo3iii133.29 (15)
O7—Mo1—Mo4xi87.30 (11)Mo2xviii—Mo4—Mo3iii61.25 (2)
O2i—Mo1—Mo4xi131.00 (17)O1xviii—Mo4—Mo3xviii140.30 (17)
O3iv—Mo1—Mo4xi41.40 (15)O8xviii—Mo4—Mo3xviii49.99 (16)
O4viii—Mo1—Mo4xi90.21 (14)O6xviii—Mo4—Mo3xviii97.97 (15)
O1iv—Mo1—Mo4xi40.29 (14)O5xviii—Mo4—Mo3xviii48.74 (13)
Mo1vii—Mo1—Mo4xi118.58 (3)O3xviii—Mo4—Mo3xviii136.97 (15)
Mo2ix—Mo1—Mo4xi178.33 (3)O2xviii—Mo4—Mo3xviii90.02 (14)
Mo2x—Mo1—Mo4xi89.88 (2)Mo2xviii—Mo4—Mo3xviii62.34 (2)
Mo3ix—Mo1—Mo4xi119.89 (2)Mo3iii—Mo4—Mo3xviii61.93 (2)
O7—Mo1—Mo4viii78.60 (7)O1xviii—Mo4—Mo1xix42.44 (16)
O2i—Mo1—Mo4viii25.30 (18)O8xviii—Mo4—Mo1xix126.69 (18)
O3iv—Mo1—Mo4viii149.10 (15)O6xviii—Mo4—Mo1xix85.42 (15)
O4viii—Mo1—Mo4viii96.90 (14)O5xviii—Mo4—Mo1xix133.73 (14)
O1iv—Mo1—Mo4viii68.80 (14)O3xviii—Mo4—Mo1xix39.70 (14)
Mo1vii—Mo1—Mo4viii99.77 (3)O2xviii—Mo4—Mo1xix86.38 (14)
Mo2ix—Mo1—Mo4viii70.731 (19)Mo2xviii—Mo4—Mo1xix122.14 (3)
Mo2x—Mo1—Mo4viii158.43 (2)Mo3iii—Mo4—Mo1xix119.07 (3)
Mo3ix—Mo1—Mo4viii116.71 (2)Mo3xviii—Mo4—Mo1xix175.50 (3)
Mo4xi—Mo1—Mo4viii108.13 (2)O1xviii—Mo4—Mo3xx25.16 (16)
O7—Mo1—Mo3i79.09 (14)O8xviii—Mo4—Mo3xx167.17 (19)
O2i—Mo1—Mo3i67.32 (17)O6xviii—Mo4—Mo3xx79.52 (15)
O3iv—Mo1—Mo3i105.70 (15)O5xviii—Mo4—Mo3xx69.79 (13)
O4viii—Mo1—Mo3i94.79 (16)O3xviii—Mo4—Mo3xx105.69 (14)
O1iv—Mo1—Mo3i25.51 (13)O2xviii—Mo4—Mo3xx100.60 (16)
Mo1vii—Mo1—Mo3i122.405 (16)Mo2xviii—Mo4—Mo3xx70.95 (2)
Mo2ix—Mo1—Mo3i114.51 (2)Mo3iii—Mo4—Mo3xx124.95 (3)
Mo2x—Mo1—Mo3i152.54 (2)Mo3xviii—Mo4—Mo3xx117.34 (3)
Mo3ix—Mo1—Mo3i140.27 (2)Mo1xix—Mo4—Mo3xx66.085 (18)
Mo4xi—Mo1—Mo3i64.394 (17)O1xviii—Mo4—Mo1xxi99.63 (17)
Mo4viii—Mo1—Mo3i43.789 (14)O8xviii—Mo4—Mo1xxi76.52 (9)
O7—Mo1—Ndi139.34 (4)O6xviii—Mo4—Mo1xxi165.04 (15)
O2i—Mo1—Ndi48.29 (17)O5xviii—Mo4—Mo1xxi67.05 (16)
O3iv—Mo1—Ndi126.55 (15)O3xviii—Mo4—Mo1xxi104.13 (15)
O4viii—Mo1—Ndi37.61 (14)O2xviii—Mo4—Mo1xxi23.96 (15)
O1iv—Mo1—Ndi86.83 (17)Mo2xviii—Mo4—Mo1xxi116.36 (3)
Mo1vii—Mo1—Ndi128.43 (2)Mo3iii—Mo4—Mo1xxi122.78 (3)
Mo2ix—Mo1—Ndi67.692 (15)Mo3xviii—Mo4—Mo1xxi68.158 (18)
Mo2x—Mo1—Ndi122.41 (2)Mo1xix—Mo4—Mo1xxi108.74 (2)
Mo3ix—Mo1—Ndi62.704 (18)Mo3xx—Mo4—Mo1xxi101.44 (2)
Mo4xi—Mo1—Ndi112.98 (2)O1xviii—Mo4—Ndxviii116.76 (16)
Mo4viii—Mo1—Ndi61.967 (15)O8xviii—Mo4—Ndxviii50.5 (2)
Mo3i—Mo1—Ndi79.055 (16)O6xviii—Mo4—Ndxviii125.63 (15)
O7—Mo1—Nd24.37 (15)O5xviii—Mo4—Ndxviii125.03 (15)
O2i—Mo1—Nd89.82 (18)O3xviii—Mo4—Ndxviii51.37 (15)
O3iv—Mo1—Nd90.43 (14)O2xviii—Mo4—Ndxviii49.43 (18)
O4viii—Mo1—Nd149.84 (16)Mo2xviii—Mo4—Ndxviii148.84 (3)
O1iv—Mo1—Nd63.63 (16)Mo3iii—Mo4—Ndxviii92.20 (2)
Mo1vii—Mo1—Nd70.528 (8)Mo3xviii—Mo4—Ndxviii91.74 (2)
Mo2ix—Mo1—Nd107.97 (2)Mo1xix—Mo4—Ndxviii83.868 (19)
Mo2x—Mo1—Nd107.667 (19)Mo3xx—Mo4—Ndxviii139.94 (2)
Mo3ix—Mo1—Nd162.00 (2)Mo1xxi—Mo4—Ndxviii62.599 (13)
Mo4xi—Mo1—Nd70.406 (16)Mo4vi—O1—Mo3xxi129.9 (3)
Mo4viii—Mo1—Nd69.176 (14)Mo4vi—O1—Mo1xv97.3 (3)
Mo3i—Mo1—Nd56.351 (12)Mo3xxi—O1—Mo1xv128.0 (2)
Ndi—Mo1—Nd129.499 (17)Mo1xii—O2—Mo2i85.1 (2)
O6—Mo2—O2xii172.7 (2)Mo1xii—O2—Mo4vi130.7 (3)
O6—Mo2—O3v83.7 (2)Mo2i—O2—Mo4vi134.7 (2)
O2xii—Mo2—O3v93.2 (2)Mo1xii—O2—Nd102.70 (19)
O6—Mo2—O599.0 (2)Mo2i—O2—Nd97.5 (2)
O2xii—Mo2—O583.7 (2)Mo4vi—O2—Nd99.3 (2)
O3v—Mo2—O5175.27 (19)Mo1xv—O3—Mo2iii84.60 (19)
O6—Mo2—O4xiii81.8 (2)Mo1xv—O3—Mo4vi98.9 (2)
O2xii—Mo2—O4xiii91.4 (2)Mo2iii—O3—Mo4vi171.7 (3)
O3v—Mo2—O4xiii85.2 (2)Mo1xv—O3—Nd135.5 (2)
O5—Mo2—O4xiii91.33 (19)Mo2iii—O3—Nd84.93 (17)
O6—Mo2—Mo4vi49.75 (18)Mo4vi—O3—Nd97.61 (19)
O2xii—Mo2—Mo4vi133.30 (18)Mo3xxii—O4—Mo1xxi83.54 (18)
O3v—Mo2—Mo4vi133.36 (15)Mo3xxii—O4—Mo2ix127.7 (3)
O5—Mo2—Mo4vi49.64 (17)Mo1xxi—O4—Mo2ix132.0 (3)
O4xiii—Mo2—Mo4vi89.74 (16)Mo3xxii—O4—Ndxviii100.7 (2)
O6—Mo2—Mo1xiii139.70 (15)Mo1xxi—O4—Ndxviii114.5 (2)
O2xii—Mo2—Mo1xiii46.75 (15)Mo2ix—O4—Ndxviii96.10 (18)
O3v—Mo2—Mo1xiii92.05 (15)Mo4vi—O5—Mo279.66 (18)
O5—Mo2—Mo1xiii88.41 (14)Mo4vi—O5—Mo384.0 (2)
O4xiii—Mo2—Mo1xiii137.89 (15)Mo2—O5—Mo384.4 (2)
Mo4vi—Mo2—Mo1xiii120.47 (3)Mo4vi—O5—Ndxii158.2 (3)
O6—Mo2—Mo1xiv91.20 (17)Mo2—O5—Ndxii118.9 (3)
O2xii—Mo2—Mo1xiv91.42 (18)Mo3—O5—Ndxii107.8 (2)
O3v—Mo2—Mo1xiv46.66 (14)Mo2—O6—Mo4vi80.7 (2)
O5—Mo2—Mo1xiv136.74 (13)Mo2—O6—Mo3vii83.26 (19)
O4xiii—Mo2—Mo1xiv131.84 (15)Mo4vi—O6—Mo3vii83.0 (2)
Mo4vi—Mo2—Mo1xiv121.08 (3)Mo2—O6—Ndxv103.1 (2)
Mo1xiii—Mo2—Mo1xiv59.03 (2)Mo4vi—O6—Ndxv131.1 (3)
O6—Mo2—Mo3vii49.25 (15)Mo3vii—O6—Ndxv145.8 (3)
O2xii—Mo2—Mo3vii137.44 (15)Mo1—O7—Mo1vii87.7 (3)
O3v—Mo2—Mo3vii88.42 (14)Mo1—O7—Nd136.16 (15)
O5—Mo2—Mo3vii96.29 (16)Mo1vii—O7—Nd136.16 (15)
O4xiii—Mo2—Mo3vii131.08 (14)Mo4v—O8—Mo4vi161.1 (4)
Mo4vi—Mo2—Mo3vii61.16 (2)Mo4v—O8—Mo3vii83.51 (18)
Mo1xiii—Mo2—Mo3vii90.70 (2)Mo4vi—O8—Mo3vii82.40 (18)
Mo1xiv—Mo2—Mo3vii59.960 (19)Mo4v—O8—Mo382.40 (18)
O6—Mo2—Mo397.12 (16)Mo4vi—O8—Mo383.51 (18)
O2xii—Mo2—Mo389.70 (13)Mo3vii—O8—Mo383.2 (3)
O3v—Mo2—Mo3135.74 (14)Mo4v—O8—Nd99.4 (2)
O5—Mo2—Mo348.04 (13)Mo4vi—O8—Nd99.4 (2)
O4xiii—Mo2—Mo3138.94 (15)Mo3vii—O8—Nd138.40 (14)
Mo4vi—Mo2—Mo361.09 (2)Mo3—O8—Nd138.40 (14)
Mo1xiii—Mo2—Mo359.382 (18)
Symmetry codes: (i) x+1/2, y, z+1/2; (ii) x1/2, y, z+1/2; (iii) x, y+1/2, z+1/2; (iv) x, y1/2, z+1/2; (v) x, y+1/2, z1/2; (vi) x, y1/2, z1/2; (vii) x, y, z; (viii) x+1/2, y1/2, z; (ix) x, y, z+1; (x) x, y, z+1; (xi) x, y1, z; (xii) x+1/2, y, z1/2; (xiii) x, y, z1; (xiv) x, y, z1; (xv) x, y+1/2, z1/2; (xvi) x+1/2, y1/2, z1; (xvii) x+1/2, y1, z1/2; (xviii) x, y+1/2, z+1/2; (xix) x, y+1, z; (xx) x+1/2, y+1, z+1/2; (xxi) x+1/2, y+1/2, z; (xxii) x+1/2, y+1/2, z+1.
 

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